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MassBank Record: LU038456

Haloxyfop; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU038456
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 384
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5192
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5188

CH$NAME: Haloxyfop
CH$NAME: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClF3NO4
CH$EXACT_MASS: 361.0329
CH$SMILES: CC(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
CH$LINK: CAS 95977-29-0
CH$LINK: CHEBI 365
CH$LINK: KEGG C04871
CH$LINK: PUBCHEM CID:50895
CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46140

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.614 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 360.0257
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0256
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28933604.14063
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0aba-0900000000-928c1663ed33968ebd47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.019 C4H3O- 2 67.0189 1.28
  69.0347 C4H5O- 2 69.0346 1.19
  71.0139 C3H3O2- 2 71.0139 0.68
  95.0304 C6H4F- 2 95.0303 1.04
  97.0296 C5H5O2- 3 97.0295 0.73
  108.0217 C6H4O2- 4 108.0217 0.27
  117.0346 C8H5O- 4 117.0346 -0.19
  126.035 C9H4N- 4 126.0349 0.58
  127.019 C9H3O- 5 127.0189 0.35
  136.0192 C10H2N- 4 136.0193 -0.69
  142.0108 C6H2F2NO- 4 142.011 -1.34
  147.0251 C9H4FO- 7 147.0252 -0.34
  150.0161 C8H2F2N- 4 150.0161 0.03
  156.0256 C10H3FN- 6 156.0255 0.47
  162.0169 C6H3F3NO- 4 162.0172 -1.94
  164.0145 C11H2NO- 4 164.0142 1.7
  168.0251 C11H3FN- 6 168.0255 -2.56
  170.0224 C8H3F3N- 4 170.0223 0.37
  175.972 C6HClF2NO- 3 175.972 -0.19
  176.0318 C10H4F2N- 5 176.0317 0.42
  177.0159 C10H3F2O- 7 177.0157 0.73
  182.0244 C11H4NO2- 5 182.0248 -1.82
  184.0202 C11H3FNO- 7 184.0204 -1.11
  195.9783 C6H2ClF3NO- 5 195.9782 0.09
  204.0266 C11H4F2NO- 6 204.0266 -0.17
  212.0154 C12H3FNO2- 5 212.0153 0.15
  232.0213 C12H4F2NO2- 5 232.0216 -1.16
  252.0279 C12H5F3NO2- 5 252.0278 0.43
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  67.019 6017.6 13
  69.0347 11240.1 25
  71.0139 98633.1 225
  95.0304 3382.6 7
  97.0296 7620.3 17
  108.0217 437077 999
  117.0346 4250.7 9
  126.035 9881.4 22
  127.019 52183.4 119
  136.0192 33940.2 77
  142.0108 10097.2 23
  147.0251 3627 8
  150.0161 13231.5 30
  156.0256 71036.9 162
  162.0169 4596.5 10
  164.0145 13720.2 31
  168.0251 5911.6 13
  170.0224 222379.7 508
  175.972 60796.2 138
  176.0318 18862.2 43
  177.0159 39493.1 90
  182.0244 4825.2 11
  184.0202 35715.1 81
  195.9783 426475.3 974
  204.0266 23829.1 54
  212.0154 7580.5 17
  232.0213 4400 10
  252.0279 4419.7 10
//

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